5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole

C38H30BBrN4O6 — CID 160671675

IUPAC5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole
SMILESBrc1ccc2oc(-c3cccnc3)nc2c1.COc1ccc(-c2ccc3oc(-c4cccnc4)nc3c2)cc1.COc1ccc(B(O)O)cc1
InChIInChI=1S/C19H14N2O2.C12H7BrN2O.C7H9BO3/c1-22-16-7-4-13(5-8-16)14-6-9-18-17(11-14)21-19(23-18)15-3-2-10-20-12-15;13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8;1-11-7-4-2-6(3-5-7)8(9)10/h2-12H,1H3;1-7H;2-5,9-10H,1H3
InChIKeyRMZUMXYSPZFNFT-UHFFFAOYSA-N
MW729.40 g/mol
LogP7.59
Rot. Bonds6

About 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole

5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole (PubChem CID 160671675) has the molecular formula C38H30BBrN4O6 and a molecular weight of 729.40 g/mol. Its IUPAC name is 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole.

Molecular Properties

Compound Name5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole
PubChem CID160671675
Molecular FormulaC38H30BBrN4O6
Molecular Weight729.40 g/mol
Exact Mass728.14
IUPAC Name5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole
SMILESBrc1ccc2oc(-c3cccnc3)nc2c1.COc1ccc(-c2ccc3oc(-c4cccnc4)nc3c2)cc1.COc1ccc(B(O)O)cc1
InChIInChI=1S/C19H14N2O2.C12H7BrN2O.C7H9BO3/c1-22-16-7-4-13(5-8-16)14-6-9-18-17(11-14)21-19(23-18)15-3-2-10-20-12-15;13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8;1-11-7-4-2-6(3-5-7)8(9)10/h2-12H,1H3;1-7H;2-5,9-10H,1H3
InChIKeyRMZUMXYSPZFNFT-UHFFFAOYSA-N
XLogP7.59
TPSA136.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.40
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(4-methoxyphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 118905169
[4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine
CID 157146017
2-(5-bromo-3-pyridinyl)-5-methoxy-1,3-benzoxazole
CID 95910527
5-[(5-methoxy-2-pyridinyl)oxymethyl]-2-pyridin-3-yl-1,3-benzoxazole
CID 118905305
3-(4-bromophenyl)pyridine;deuterium monohydride;methane;(4-pyridin-3-ylphenyl)boronic acid
CID 161239163
5-[(4-methylphenyl)methoxy]-2-pyridin-3-yl-1,3-benzoxazole
CID 153469802
2-methoxy-3-methyl-N-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)benzamide
CID 2996116
(2R)-1-(2-pyridin-3-yl-1,3-benzoxazol-5-yl)butan-2-ol
CID 97132954
5-bromo-2-(3-chloro-4-methoxyphenyl)-1,3-benzoxazole
CID 169336974
2-pyridin-3-yl-1,3-benzoxazole-5-carbaldehyde
CID 82158868
5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-oxazole
CID 928446
methane;methyl 6-bromo-1H-indole-2-carboxylate;methyl 6-pyridin-3-yl-1H-indole-2-carboxylate;pyridin-3-ylboronic acid
CID 158556507

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole?
The IUPAC name of 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole (CID 160671675) is 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole.
What is the SMILES notation for 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole?
The canonical SMILES for 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole is Brc1ccc2oc(-c3cccnc3)nc2c1.COc1ccc(-c2ccc3oc(-c4cccnc4)nc3c2)cc1.COc1ccc(B(O)O)cc1.
What is the InChIKey of 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole?
The InChIKey is RMZUMXYSPZFNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O2.C12H7BrN2O.C7H9BO3/c1-22-16-7-4-13(5-8-16)14-6-9-18-17(11-14)21-19(23-18)15-3-2-10-20-12-15;13-9-3-4-11-10(6-9)15-12(16-11)8-2-1-5-14-7-8;1-11-7-4-2-6(3-5-7)8(9)10/h2-12H,1H3;1-7H;2-5,9-10H,1H3.
What are the key properties of 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole?
5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole has a molecular weight of 729.40 g/mol, XLogP of 7.59, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-pyridin-3-yl-1,3-benzoxazole;(4-methoxyphenyl)boronic acid;5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-benzoxazole is sourced from PubChem (CID 160671675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).